REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQFNAFKSL LKKHYEKTIG FHDKYIKDIN RFVFKNNVLL ILLENEFARN DATA SEQUENCE SLNDNSEIIH LAESLYEGIK SVNFVNEQDF FFNLAKLEEN SRDTLYQNSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.571 4.480 0.152 0.000 0.227 1 M C 0.000 176.158 176.300 -0.237 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 E N -0.270 119.816 120.200 -0.191 0.000 2.347 2 E HA -0.234 4.085 4.350 -0.053 0.000 0.196 2 E C 1.653 178.111 176.600 -0.237 0.000 1.008 2 E CA 1.741 58.057 56.400 -0.139 0.000 0.852 2 E CB -0.025 29.622 29.700 -0.088 0.000 0.783 2 E HN 0.064 8.334 8.360 -0.150 0.000 0.505 3 Q N 0.054 119.576 119.800 -0.463 0.000 1.943 3 Q HA -0.334 3.838 4.340 -0.279 0.000 0.213 3 Q C 1.906 177.775 176.000 -0.219 0.000 1.017 3 Q CA 3.604 59.142 55.803 -0.442 0.000 0.874 3 Q CB -0.421 27.949 28.738 -0.613 0.000 0.960 3 Q HN 0.159 8.073 8.270 -0.519 0.045 0.417 4 F N -4.272 115.794 119.950 0.194 0.000 2.085 4 F HA -0.407 4.347 4.527 0.378 0.000 0.299 4 F C 2.596 178.518 175.800 0.203 0.000 1.096 4 F CA 2.500 60.654 58.000 0.255 0.000 1.227 4 F CB -1.264 37.864 39.000 0.213 0.000 0.983 4 F HN -0.105 6.899 8.300 -2.161 0.000 0.482 5 N N -1.979 116.858 118.700 0.230 0.000 2.205 5 N HA -0.447 4.373 4.740 0.134 0.000 0.186 5 N C 0.899 176.441 175.510 0.054 0.000 1.015 5 N CA 2.139 55.263 53.050 0.124 0.000 0.862 5 N CB 0.278 38.815 38.487 0.083 0.000 0.986 5 N HN -0.272 8.211 8.380 0.170 -0.001 0.429 6 A N -0.911 121.933 122.820 0.040 0.000 1.843 6 A HA -0.227 4.087 4.320 -0.010 0.000 0.213 6 A C 1.894 179.507 177.584 0.048 0.000 1.202 6 A CA 2.757 54.801 52.037 0.012 0.000 0.607 6 A CB -0.729 18.247 19.000 -0.039 0.000 0.847 6 A HN 0.063 7.969 8.150 0.023 0.258 0.445 7 F N -0.263 119.682 119.950 -0.008 0.000 2.102 7 F HA -0.417 4.131 4.527 0.036 0.000 0.298 7 F C 1.456 177.269 175.800 0.022 0.000 1.105 7 F CA 2.803 60.828 58.000 0.042 0.000 1.239 7 F CB -0.074 39.012 39.000 0.143 0.000 0.991 7 F HN 0.025 8.504 8.300 0.298 0.000 0.474 8 K N -1.055 118.963 120.400 -0.636 0.000 2.002 8 K HA -0.441 3.024 4.320 -1.427 0.000 0.209 8 K C 2.309 178.676 176.600 -0.387 0.000 1.048 8 K CA 3.534 59.372 56.287 -0.748 0.000 0.930 8 K CB -0.214 32.187 32.500 -0.165 0.000 0.714 8 K HN 0.422 8.664 8.250 0.168 0.108 0.438 9 S N 0.486 116.080 115.700 -0.176 0.000 2.419 9 S HA -0.329 4.084 4.470 -0.095 0.000 0.235 9 S C 1.704 176.234 174.600 -0.117 0.000 1.019 9 S CA 2.919 61.055 58.200 -0.106 0.000 0.982 9 S CB -0.296 62.876 63.200 -0.047 0.000 0.789 9 S HN -0.601 7.539 8.310 -0.103 0.108 0.490 10 L N 0.822 121.947 121.223 -0.162 0.000 2.042 10 L HA -0.314 3.990 4.340 -0.060 0.000 0.210 10 L C 1.202 178.005 176.870 -0.110 0.000 1.076 10 L CA 2.892 57.662 54.840 -0.118 0.000 0.749 10 L CB -0.124 41.866 42.059 -0.115 0.000 0.893 10 L HN -0.587 7.383 8.230 -0.205 0.137 0.432 11 L N -1.804 119.282 121.223 -0.228 0.000 2.012 11 L HA -0.508 3.800 4.340 -0.054 0.000 0.210 11 L C 2.108 178.984 176.870 0.010 0.000 1.073 11 L CA 3.078 57.832 54.840 -0.143 0.000 0.748 11 L CB -0.563 41.309 42.059 -0.312 0.000 0.891 11 L HN -0.332 7.560 8.230 -0.397 0.099 0.431 12 K N -0.441 119.934 120.400 -0.041 0.000 2.030 12 K HA -0.523 3.809 4.320 0.020 0.000 0.222 12 K C 1.408 178.049 176.600 0.068 0.000 1.056 12 K CA 3.484 59.776 56.287 0.008 0.000 0.957 12 K CB -0.134 32.349 32.500 -0.029 0.000 0.727 12 K HN -0.701 7.412 8.250 -0.113 0.069 0.452 13 K N -5.748 114.685 120.400 0.055 0.000 2.089 13 K HA -0.312 4.193 4.320 0.052 -0.154 0.210 13 K C 3.045 179.737 176.600 0.153 0.000 1.048 13 K CA 2.756 59.089 56.287 0.078 0.000 0.926 13 K CB -0.457 32.079 32.500 0.060 0.000 0.714 13 K HN -0.542 7.720 8.250 0.021 0.000 0.448 14 H N 0.227 119.350 119.070 0.089 0.000 2.276 14 H HA -0.205 4.430 4.556 0.132 0.000 0.301 14 H C 1.128 176.633 175.328 0.295 0.000 1.073 14 H CA 2.785 58.943 56.048 0.184 0.000 1.311 14 H CB 0.810 30.700 29.762 0.214 0.000 1.379 14 H HN -0.063 8.242 8.280 0.246 0.123 0.494 15 Y N -2.844 117.448 120.300 -0.013 0.000 2.676 15 Y HA 0.146 4.604 4.550 -0.154 0.000 0.331 15 Y C -0.293 175.584 175.900 -0.038 0.000 1.128 15 Y CA -1.319 56.745 58.100 -0.060 0.000 1.360 15 Y CB -0.987 37.497 38.460 0.041 0.000 1.176 15 Y HN -0.059 8.384 8.280 0.468 0.117 0.518 16 E N -2.128 118.116 120.200 0.075 0.000 2.405 16 E HA -0.169 4.173 4.350 0.029 0.026 0.194 16 E C 0.041 176.634 176.600 -0.012 0.000 1.149 16 E CA 1.184 57.600 56.400 0.026 0.000 0.933 16 E CB -0.552 29.160 29.700 0.020 0.000 1.028 16 E HN -0.425 7.874 8.360 0.077 0.107 0.487 17 K N -3.248 117.128 120.400 -0.040 0.000 2.648 17 K HA 0.160 4.456 4.320 -0.039 0.000 0.194 17 K C 0.023 176.578 176.600 -0.076 0.000 1.721 17 K CA 0.639 56.888 56.287 -0.064 0.000 1.183 17 K CB 1.221 33.666 32.500 -0.092 0.000 1.618 17 K HN -0.112 7.953 8.250 -0.043 0.160 0.595 18 T N 1.323 115.802 114.554 -0.125 0.000 3.609 18 T HA -0.034 4.243 4.350 -0.121 0.000 0.245 18 T C 0.400 175.161 174.700 0.102 0.000 0.980 18 T CA -0.614 61.417 62.100 -0.115 0.000 0.940 18 T CB -2.039 66.556 68.868 -0.454 0.000 1.105 18 T HN -0.129 7.916 8.240 -0.155 0.102 0.627 19 I N 2.877 123.490 120.570 0.072 0.000 2.064 19 I HA -0.551 3.695 4.170 0.127 0.000 0.234 19 I C 1.487 177.691 176.117 0.145 0.000 1.019 19 I CA 3.762 65.124 61.300 0.104 0.000 1.301 19 I CB -0.041 37.983 38.000 0.040 0.000 1.017 19 I HN -0.372 7.710 8.210 0.020 0.140 0.392 20 G N -1.316 107.534 108.800 0.083 0.000 2.728 20 G HA2 -0.535 3.438 3.960 0.022 0.000 0.224 20 G HA3 -0.535 3.453 3.960 0.046 0.000 0.224 20 G C 1.105 176.057 174.900 0.087 0.000 1.139 20 G CA 2.286 47.421 45.100 0.059 0.000 0.761 20 G HN 0.257 8.578 8.290 0.051 0.000 0.621 21 F N 2.320 122.277 119.950 0.011 0.000 2.065 21 F HA -0.475 4.053 4.527 0.001 0.000 0.298 21 F C 0.903 176.743 175.800 0.068 0.000 1.112 21 F CA 3.218 61.245 58.000 0.045 0.000 1.212 21 F CB 0.210 39.270 39.000 0.100 0.000 0.975 21 F HN -0.912 7.551 8.300 0.281 0.006 0.476 22 H N -0.646 118.469 119.070 0.076 0.000 2.267 22 H HA -0.434 4.078 4.556 -0.074 0.000 0.297 22 H C 2.119 177.372 175.328 -0.125 0.000 1.080 22 H CA 4.187 60.221 56.048 -0.023 0.000 1.278 22 H CB -0.060 29.752 29.762 0.082 0.000 1.365 22 H HN 0.224 8.688 8.280 0.434 0.077 0.489 23 D N -3.913 116.514 120.400 0.045 0.000 2.389 23 D HA -0.215 4.417 4.640 -0.013 0.000 0.221 23 D C 0.101 176.265 176.300 -0.226 0.000 0.974 23 D CA 2.169 56.139 54.000 -0.049 0.000 0.923 23 D CB -0.124 40.676 40.800 0.001 0.000 0.892 23 D HN -0.426 8.043 8.370 0.165 0.000 0.518 24 K N -3.157 117.013 120.400 -0.383 0.000 2.065 24 K HA -0.096 3.881 4.320 -0.571 0.000 0.211 24 K C 0.487 176.583 176.600 -0.841 0.000 1.025 24 K CA 2.010 57.873 56.287 -0.706 0.000 0.948 24 K CB 0.924 32.870 32.500 -0.922 0.000 0.798 24 K HN -0.414 7.470 8.250 -0.336 0.165 0.450 25 Y N -5.728 114.322 120.300 -0.417 0.000 2.687 25 Y HA -0.062 4.350 4.550 -0.230 0.000 0.246 25 Y C 1.614 177.291 175.900 -0.373 0.000 1.061 25 Y CA 1.037 58.930 58.100 -0.346 0.000 1.400 25 Y CB 1.156 39.409 38.460 -0.344 0.000 1.325 25 Y HN -0.712 7.048 8.280 -0.867 0.000 0.498 26 I N -2.958 117.440 120.570 -0.287 0.000 2.358 26 I HA -0.549 3.548 4.170 -0.122 0.000 0.257 26 I C 1.496 177.345 176.117 -0.447 0.000 1.123 26 I CA 0.894 62.035 61.300 -0.264 0.000 1.393 26 I CB -1.316 36.578 38.000 -0.177 0.000 1.073 26 I HN -0.116 7.849 8.210 -0.409 0.000 0.437 27 K N -0.691 119.299 120.400 -0.684 0.000 2.524 27 K HA -0.494 3.288 4.320 -1.015 -0.071 0.160 27 K C -1.520 174.827 176.600 -0.421 0.000 0.676 27 K CA 2.961 58.835 56.287 -0.688 0.000 0.876 27 K CB -0.057 32.277 32.500 -0.276 0.000 0.330 27 K HN -0.061 7.764 8.250 -0.603 0.063 1.027 28 D N -3.061 117.265 120.400 -0.124 0.000 2.429 28 D HA 0.172 4.854 4.640 0.070 0.000 0.255 28 D C 0.018 176.337 176.300 0.031 0.000 1.257 28 D CA -0.794 53.217 54.000 0.018 0.000 0.890 28 D CB -0.703 40.133 40.800 0.059 0.000 1.267 28 D HN -0.239 8.060 8.370 -0.118 0.000 0.521 29 I N 1.164 121.764 120.570 0.051 0.000 3.264 29 I HA 0.131 4.318 4.170 0.029 0.000 0.227 29 I C 0.648 176.838 176.117 0.120 0.000 1.290 29 I CA -0.589 60.752 61.300 0.068 0.000 0.734 29 I CB 0.827 38.877 38.000 0.083 0.000 1.745 29 I HN -0.276 7.962 8.210 0.048 0.000 0.908 30 N N -1.175 117.580 118.700 0.093 0.000 2.174 30 N HA -0.064 4.790 4.740 0.190 0.000 0.225 30 N C -1.964 173.392 175.510 -0.258 0.000 1.409 30 N CA 0.208 53.268 53.050 0.016 0.000 0.934 30 N CB 0.946 39.418 38.487 -0.025 0.000 1.228 30 N HN 0.058 8.466 8.380 0.047 0.000 0.552 31 R N 0.252 120.622 120.500 -0.217 0.000 2.407 31 R HA 0.453 4.479 4.340 -0.523 0.000 0.298 31 R C -2.347 173.737 176.300 -0.359 0.000 1.166 31 R CA -0.856 54.971 56.100 -0.454 0.000 1.006 31 R CB -0.391 29.573 30.300 -0.560 0.000 1.145 31 R HN -0.205 8.065 8.270 0.001 0.000 0.538 32 F N -0.359 119.509 119.950 -0.137 0.000 2.650 32 F HA 0.976 5.659 4.527 -0.043 -0.181 0.310 32 F C -1.719 174.109 175.800 0.047 0.000 1.112 32 F CA -1.658 56.318 58.000 -0.041 0.000 0.986 32 F CB 3.069 42.057 39.000 -0.019 0.000 1.285 32 F HN -0.086 7.561 8.300 -1.088 0.000 0.440 33 V N -3.398 116.696 119.914 0.300 0.000 3.087 33 V HA 0.496 4.764 4.120 0.248 0.000 0.306 33 V C -2.454 173.798 176.094 0.263 0.000 1.187 33 V CA -1.297 61.146 62.300 0.238 0.000 0.999 33 V CB 3.940 35.853 31.823 0.150 0.000 1.049 33 V HN 0.178 8.556 8.190 0.314 0.000 0.431 34 F N 5.130 125.111 119.950 0.053 0.000 2.529 34 F HA 0.581 5.218 4.527 -0.062 -0.147 0.320 34 F C -0.942 174.851 175.800 -0.012 0.000 1.118 34 F CA -1.726 56.261 58.000 -0.021 0.000 0.915 34 F CB 2.298 41.266 39.000 -0.052 0.000 1.161 34 F HN 0.075 8.537 8.300 0.271 0.000 0.445 35 K N 7.541 127.699 120.400 -0.403 0.000 3.341 35 K HA 0.000 3.735 4.320 -0.975 0.000 0.149 35 K C -1.927 174.522 176.600 -0.252 0.000 1.326 35 K CA 0.655 56.610 56.287 -0.554 0.000 0.719 35 K CB 0.397 32.715 32.500 -0.304 0.000 1.017 35 K HN 0.591 8.924 8.250 0.139 0.000 0.405 36 N N -1.749 116.901 118.700 -0.083 0.000 3.348 36 N HA -0.005 4.714 4.740 -0.035 0.000 0.160 36 N C -1.033 174.551 175.510 0.124 0.000 1.096 36 N CA -0.005 53.051 53.050 0.010 0.000 2.544 36 N CB -0.044 38.431 38.487 -0.019 0.000 1.374 36 N HN 0.114 8.514 8.380 0.033 0.000 0.748 37 N N -3.987 114.896 118.700 0.305 0.000 2.853 37 N HA -0.359 4.548 4.740 0.279 0.000 0.239 37 N C -2.097 173.451 175.510 0.062 0.000 0.967 37 N CA 1.889 55.066 53.050 0.213 0.000 0.973 37 N CB 0.081 38.616 38.487 0.081 0.000 1.104 37 N HN 0.205 8.836 8.380 0.418 0.000 0.602 38 V N -4.211 115.764 119.914 0.102 0.000 3.019 38 V HA 0.162 4.220 4.120 -0.103 0.000 0.317 38 V C -1.334 174.759 176.094 -0.002 0.000 1.094 38 V CA -1.373 60.916 62.300 -0.018 0.000 1.000 38 V CB 2.542 34.357 31.823 -0.014 0.000 1.060 38 V HN -0.689 7.440 8.190 0.192 0.176 0.443 39 L N 1.159 122.312 121.223 -0.117 0.000 2.410 39 L HA 0.524 5.027 4.340 0.012 -0.156 0.270 39 L C -1.726 175.090 176.870 -0.090 0.000 0.983 39 L CA -0.780 53.993 54.840 -0.112 0.000 0.822 39 L CB 3.664 45.544 42.059 -0.298 0.000 1.285 39 L HN -0.024 8.112 8.230 -0.155 0.000 0.409 40 L N 2.813 124.053 121.223 0.029 0.000 2.346 40 L HA 1.022 5.564 4.340 -0.046 -0.229 0.274 40 L C -1.700 175.255 176.870 0.141 0.000 1.007 40 L CA -1.647 53.239 54.840 0.076 0.000 0.818 40 L CB 4.096 46.279 42.059 0.206 0.000 1.284 40 L HN -0.212 8.076 8.230 0.097 0.000 0.424 41 I N 1.168 121.804 120.570 0.109 0.000 2.656 41 I HA 0.436 4.841 4.170 0.130 -0.158 0.292 41 I C -1.427 174.768 176.117 0.129 0.000 1.144 41 I CA -1.343 60.049 61.300 0.154 0.000 1.038 41 I CB 4.441 42.597 38.000 0.261 0.000 1.244 41 I HN -0.072 8.173 8.210 0.058 0.000 0.420 42 L N 5.028 126.222 121.223 -0.049 0.000 2.525 42 L HA -0.087 4.204 4.340 -0.081 0.000 0.278 42 L C -1.404 175.509 176.870 0.071 0.000 1.218 42 L CA 0.750 55.548 54.840 -0.071 0.000 0.878 42 L CB -0.401 41.550 42.059 -0.180 0.000 1.127 42 L HN 0.143 8.301 8.230 -0.120 0.000 0.492 43 L N 3.674 124.944 121.223 0.078 0.000 2.847 43 L HA 0.213 4.558 4.340 0.009 0.000 0.243 43 L C -2.200 174.681 176.870 0.017 0.000 0.978 43 L CA 0.565 55.434 54.840 0.050 0.000 1.030 43 L CB 2.653 44.768 42.059 0.093 0.000 1.351 43 L HN 0.659 8.861 8.230 0.075 0.073 0.512 44 E N 0.964 121.152 120.200 -0.020 0.000 2.086 44 E HA -0.176 4.170 4.350 -0.007 0.000 0.190 44 E C -0.048 176.488 176.600 -0.106 0.000 0.975 44 E CA 0.576 56.955 56.400 -0.034 0.000 0.813 44 E CB 0.137 29.826 29.700 -0.018 0.000 0.768 44 E HN 0.093 8.439 8.360 -0.022 0.000 0.457 45 N N 0.488 119.080 118.700 -0.180 0.000 2.236 45 N HA -0.211 4.387 4.740 -0.237 0.000 0.274 45 N C 0.650 175.986 175.510 -0.289 0.000 1.339 45 N CA 0.596 53.458 53.050 -0.315 0.000 0.845 45 N CB 0.770 38.801 38.487 -0.760 0.000 1.091 45 N HN -0.353 7.931 8.380 -0.161 0.000 0.489 46 E N 4.323 124.309 120.200 -0.357 0.000 2.051 46 E HA -0.317 3.866 4.350 -0.277 0.000 0.192 46 E C 1.562 177.908 176.600 -0.423 0.000 0.991 46 E CA 3.298 59.433 56.400 -0.442 0.000 0.799 46 E CB 0.118 29.418 29.700 -0.666 0.000 0.748 46 E HN 0.542 8.692 8.360 -0.351 0.000 0.449 47 F N -0.969 118.915 119.950 -0.112 0.000 2.014 47 F HA -0.318 4.195 4.527 -0.023 0.000 0.295 47 F C 1.819 177.583 175.800 -0.059 0.000 1.145 47 F CA 3.067 61.031 58.000 -0.060 0.000 1.178 47 F CB -1.091 37.899 39.000 -0.017 0.000 0.972 47 F HN -0.390 7.418 8.300 -0.820 0.000 0.476 48 A N -2.009 120.848 122.820 0.063 0.000 1.985 48 A HA -0.349 4.227 4.320 0.427 0.000 0.223 48 A C 2.276 179.887 177.584 0.045 0.000 1.189 48 A CA 3.074 55.179 52.037 0.113 0.000 0.658 48 A CB -1.092 17.763 19.000 -0.240 0.000 0.820 48 A HN 0.118 8.229 8.150 -0.066 0.000 0.464 49 R N -3.212 117.252 120.500 -0.061 0.000 2.119 49 R HA -0.265 4.007 4.340 -0.114 0.000 0.222 49 R C 1.876 178.173 176.300 -0.005 0.000 1.088 49 R CA 3.178 59.245 56.100 -0.055 0.000 0.984 49 R CB -0.030 30.248 30.300 -0.037 0.000 0.884 49 R HN -0.329 7.853 8.270 -0.115 0.019 0.447 50 N N -0.159 118.542 118.700 0.001 0.000 2.013 50 N HA -0.306 4.443 4.740 0.015 0.000 0.195 50 N C 1.862 177.396 175.510 0.040 0.000 1.051 50 N CA 3.050 56.114 53.050 0.024 0.000 0.851 50 N CB -0.581 37.933 38.487 0.045 0.000 1.044 50 N HN 0.155 8.404 8.380 -0.018 0.121 0.422 51 S N 0.172 115.901 115.700 0.050 0.000 2.353 51 S HA -0.365 4.119 4.470 0.023 0.000 0.222 51 S C 2.088 176.686 174.600 -0.003 0.000 1.035 51 S CA 3.475 61.687 58.200 0.020 0.000 1.025 51 S CB -0.101 63.102 63.200 0.005 0.000 0.902 51 S HN -0.604 7.755 8.310 0.081 0.000 0.440 52 L N -1.456 119.749 121.223 -0.030 0.000 1.990 52 L HA -0.344 3.964 4.340 -0.053 0.000 0.213 52 L C 2.137 179.048 176.870 0.068 0.000 1.072 52 L CA 3.123 57.923 54.840 -0.066 0.000 0.755 52 L CB -0.110 41.743 42.059 -0.343 0.000 0.889 52 L HN -0.521 7.699 8.230 -0.017 0.000 0.432 53 N N -4.880 113.883 118.700 0.105 0.000 2.457 53 N HA -0.175 4.706 4.740 0.235 0.000 0.180 53 N C 0.823 176.388 175.510 0.091 0.000 1.050 53 N CA 1.680 54.826 53.050 0.161 0.000 0.906 53 N CB -0.145 38.440 38.487 0.163 0.000 0.968 53 N HN -0.183 8.233 8.380 0.060 0.000 0.445 54 D N -0.909 119.527 120.400 0.060 0.000 2.224 54 D HA -0.060 4.606 4.640 0.043 0.000 0.205 54 D C -0.355 175.968 176.300 0.038 0.000 0.965 54 D CA 2.043 56.069 54.000 0.043 0.000 0.852 54 D CB 0.479 41.298 40.800 0.032 0.000 0.947 54 D HN -0.645 7.577 8.370 0.052 0.178 0.494 55 N N -3.921 114.804 118.700 0.042 0.000 4.036 55 N HA 0.044 4.803 4.740 0.032 0.000 0.178 55 N C -1.868 173.672 175.510 0.050 0.000 1.378 55 N CA 0.128 53.200 53.050 0.036 0.000 0.851 55 N CB 0.148 38.651 38.487 0.027 0.000 1.714 55 N HN -0.439 7.941 8.380 0.049 0.030 0.771 56 S N 3.078 118.816 115.700 0.062 0.000 3.597 56 S HA 0.077 4.634 4.470 0.144 0.000 0.206 56 S C -0.132 174.473 174.600 0.008 0.000 0.948 56 S CA 0.536 58.802 58.200 0.109 0.000 0.863 56 S CB 1.574 64.894 63.200 0.202 0.000 1.015 56 S HN 0.071 8.408 8.310 0.046 0.000 0.616 57 E N 0.833 120.993 120.200 -0.067 0.000 2.305 57 E HA -0.261 3.943 4.350 -0.242 0.000 0.242 57 E C -0.307 176.175 176.600 -0.197 0.000 1.143 57 E CA 0.474 56.688 56.400 -0.311 0.000 0.716 57 E CB -1.881 27.249 29.700 -0.949 0.000 1.255 57 E HN 0.253 8.626 8.360 0.021 0.000 0.391 58 I N -2.878 117.684 120.570 -0.013 0.000 3.102 58 I HA -0.373 3.799 4.170 0.004 0.000 0.278 58 I C 1.024 177.147 176.117 0.011 0.000 1.316 58 I CA 1.020 62.340 61.300 0.032 0.000 1.425 58 I CB -1.223 36.859 38.000 0.136 0.000 1.073 58 I HN -0.154 8.090 8.210 0.056 0.000 0.503 59 I N -0.486 120.069 120.570 -0.025 0.000 2.852 59 I HA -0.359 3.819 4.170 0.013 0.000 0.264 59 I C 0.346 176.541 176.117 0.130 0.000 1.179 59 I CA 1.781 63.097 61.300 0.026 0.000 1.480 59 I CB -0.169 37.837 38.000 0.010 0.000 1.111 59 I HN -0.618 7.398 8.210 -0.090 0.140 0.441 60 H N -0.346 118.704 119.070 -0.034 0.000 2.518 60 H HA -0.217 4.324 4.556 -0.026 0.000 0.294 60 H C 0.787 176.075 175.328 -0.068 0.000 1.083 60 H CA 2.930 58.949 56.048 -0.049 0.000 1.264 60 H CB -0.055 29.667 29.762 -0.066 0.000 1.370 60 H HN 0.346 8.515 8.280 0.025 0.126 0.560 61 L N -5.458 115.794 121.223 0.049 0.000 2.663 61 L HA 0.234 4.577 4.340 0.004 0.000 0.218 61 L C 0.824 177.734 176.870 0.067 0.000 1.043 61 L CA 0.864 55.706 54.840 0.005 0.000 0.876 61 L CB -0.179 41.827 42.059 -0.088 0.000 1.263 61 L HN -0.896 7.298 8.230 0.049 0.065 0.486 62 A N -0.936 121.953 122.820 0.115 0.000 2.248 62 A HA -0.199 4.316 4.320 0.326 0.000 0.210 62 A C 0.752 178.447 177.584 0.185 0.000 1.174 62 A CA 2.327 54.500 52.037 0.227 0.000 0.750 62 A CB -0.850 18.288 19.000 0.229 0.000 0.780 62 A HN -0.463 7.739 8.150 0.086 0.000 0.478 63 E N -4.356 115.912 120.200 0.112 0.000 2.403 63 E HA -0.039 4.369 4.350 0.097 0.000 0.188 63 E C 0.352 177.004 176.600 0.087 0.000 1.056 63 E CA 0.956 57.411 56.400 0.092 0.000 0.892 63 E CB -0.694 29.042 29.700 0.060 0.000 1.049 63 E HN -0.476 7.823 8.360 0.092 0.117 0.465 64 S N -0.610 115.148 115.700 0.098 0.000 2.564 64 S HA -0.019 4.470 4.470 0.032 0.000 0.231 64 S C 0.801 175.410 174.600 0.015 0.000 1.067 64 S CA 1.086 59.314 58.200 0.047 0.000 0.908 64 S CB 0.571 63.788 63.200 0.028 0.000 0.809 64 S HN -0.456 7.824 8.310 0.135 0.111 0.491 65 L N 0.882 122.123 121.223 0.031 0.000 2.240 65 L HA -0.036 4.190 4.340 -0.190 0.000 0.211 65 L C -0.646 175.942 176.870 -0.471 0.000 1.106 65 L CA 1.149 55.860 54.840 -0.214 0.000 0.793 65 L CB 0.640 42.551 42.059 -0.246 0.000 0.927 65 L HN -0.478 7.840 8.230 0.147 0.000 0.446 66 Y N -3.634 116.646 120.300 -0.034 0.000 2.621 66 Y HA 0.054 4.594 4.550 -0.018 0.000 0.334 66 Y C -0.035 175.850 175.900 -0.024 0.000 1.074 66 Y CA -2.166 55.909 58.100 -0.042 0.000 1.149 66 Y CB 1.311 39.699 38.460 -0.120 0.000 1.302 66 Y HN -0.800 7.632 8.280 0.297 0.025 0.501 67 E N 0.220 120.515 120.200 0.158 0.000 2.086 67 E HA -0.270 4.115 4.350 0.058 0.000 0.200 67 E C -0.046 176.598 176.600 0.073 0.000 1.012 67 E CA 1.752 58.205 56.400 0.088 0.000 0.812 67 E CB -0.157 29.592 29.700 0.081 0.000 0.743 67 E HN 0.292 8.772 8.360 0.200 0.000 0.453 68 G N -2.842 106.003 108.800 0.075 0.000 3.288 68 G HA2 0.065 4.052 3.960 0.045 0.000 0.285 68 G HA3 0.065 4.044 3.960 0.031 0.000 0.285 68 G C -1.176 173.721 174.900 -0.005 0.000 3.680 68 G CA -0.714 44.409 45.100 0.038 0.000 0.508 68 G HN -0.237 8.109 8.290 0.094 0.000 0.300 69 I N 0.648 121.188 120.570 -0.050 0.000 3.058 69 I HA -0.375 3.651 4.170 -0.240 0.000 0.299 69 I C 0.471 176.536 176.117 -0.086 0.000 1.238 69 I CA 1.061 62.269 61.300 -0.155 0.000 1.423 69 I CB -0.358 37.515 38.000 -0.212 0.000 1.330 69 I HN 0.122 8.326 8.210 -0.010 0.000 0.589 70 K N 5.656 125.996 120.400 -0.100 0.000 2.202 70 K HA -0.041 4.260 4.320 -0.030 0.000 0.201 70 K C -0.431 176.134 176.600 -0.059 0.000 1.051 70 K CA 1.015 57.269 56.287 -0.054 0.000 0.977 70 K CB 0.947 33.424 32.500 -0.039 0.000 0.792 70 K HN 0.332 8.493 8.250 -0.148 0.000 0.469 71 S N -5.118 110.523 115.700 -0.098 0.000 2.655 71 S HA 0.118 4.539 4.470 -0.082 0.000 0.263 71 S C -2.356 172.152 174.600 -0.153 0.000 1.091 71 S CA -0.115 58.026 58.200 -0.098 0.000 0.865 71 S CB 1.432 64.589 63.200 -0.071 0.000 1.146 71 S HN -0.564 7.664 8.310 -0.136 0.000 0.482 72 V N -0.999 118.811 119.914 -0.173 0.000 3.120 72 V HA 0.393 4.484 4.120 -0.280 -0.139 0.303 72 V C -1.273 174.567 176.094 -0.425 0.000 1.238 72 V CA -0.954 61.172 62.300 -0.289 0.000 1.008 72 V CB 3.402 35.064 31.823 -0.269 0.000 1.064 72 V HN 0.008 8.115 8.190 -0.138 0.000 0.434 73 N N 3.369 121.682 118.700 -0.644 0.000 2.598 73 N HA 0.308 4.601 4.740 -0.744 0.000 0.263 73 N C -2.339 172.696 175.510 -0.791 0.000 1.254 73 N CA -0.161 52.483 53.050 -0.677 0.000 0.863 73 N CB 3.640 42.005 38.487 -0.204 0.000 1.586 73 N HN 0.076 8.114 8.380 -0.570 0.000 0.491 74 F N -1.863 118.132 119.950 0.076 0.000 2.563 74 F HA 1.046 5.803 4.527 0.099 -0.171 0.316 74 F C -0.904 174.945 175.800 0.082 0.000 1.076 74 F CA -2.163 55.888 58.000 0.084 0.000 0.921 74 F CB 2.788 41.834 39.000 0.076 0.000 1.209 74 F HN -0.018 8.375 8.300 0.156 0.000 0.462 75 V N -3.564 116.516 119.914 0.277 0.000 3.089 75 V HA 0.424 4.649 4.120 0.174 0.000 0.312 75 V C -2.413 173.781 176.094 0.166 0.000 1.433 75 V CA -2.655 59.766 62.300 0.202 0.000 1.025 75 V CB 2.689 34.633 31.823 0.203 0.000 1.077 75 V HN 0.269 8.623 8.190 0.273 0.000 0.478 76 N N -0.221 118.569 118.700 0.150 0.000 2.489 76 N HA 0.189 4.981 4.740 0.087 0.000 0.284 76 N C 0.673 176.302 175.510 0.199 0.000 1.158 76 N CA -1.235 51.889 53.050 0.122 0.000 0.965 76 N CB 0.541 39.074 38.487 0.075 0.000 1.195 76 N HN 0.167 8.636 8.380 0.149 0.000 0.506 77 E N 1.479 121.774 120.200 0.158 0.000 2.147 77 E HA -0.526 4.000 4.350 0.293 0.000 0.199 77 E C 1.759 178.544 176.600 0.309 0.000 1.005 77 E CA 4.400 60.939 56.400 0.231 0.000 0.810 77 E CB 0.053 29.825 29.700 0.119 0.000 0.736 77 E HN 0.634 9.051 8.360 0.096 0.000 0.460 78 Q N -1.494 118.423 119.800 0.195 0.000 2.020 78 Q HA -0.201 4.239 4.340 0.167 0.000 0.198 78 Q C 1.843 177.998 176.000 0.259 0.000 0.974 78 Q CA 3.268 59.180 55.803 0.181 0.000 0.829 78 Q CB -0.409 28.381 28.738 0.086 0.000 0.894 78 Q HN 0.173 8.509 8.270 0.139 0.017 0.433 79 D N -0.580 119.949 120.400 0.216 0.000 2.092 79 D HA -0.294 4.461 4.640 0.193 0.000 0.193 79 D C 2.062 178.533 176.300 0.286 0.000 0.994 79 D CA 3.423 57.555 54.000 0.221 0.000 0.828 79 D CB -0.708 40.190 40.800 0.164 0.000 0.963 79 D HN -0.061 8.414 8.370 0.174 0.000 0.450 80 F N 0.554 120.607 119.950 0.172 0.000 2.120 80 F HA -0.445 4.148 4.527 0.109 0.000 0.300 80 F C 0.922 176.813 175.800 0.152 0.000 1.095 80 F CA 3.216 61.303 58.000 0.144 0.000 1.249 80 F CB 0.089 39.168 39.000 0.131 0.000 0.995 80 F HN 0.451 8.893 8.300 0.429 0.115 0.480 81 F N -1.321 118.539 119.950 -0.149 0.000 2.171 81 F HA -0.485 3.708 4.527 -0.557 0.000 0.300 81 F C 1.150 176.841 175.800 -0.182 0.000 1.090 81 F CA 3.339 61.185 58.000 -0.257 0.000 1.293 81 F CB 0.312 39.319 39.000 0.011 0.000 1.013 81 F HN -0.509 7.976 8.300 0.466 0.094 0.486 82 F N -1.534 118.375 119.950 -0.069 0.000 2.293 82 F HA -0.449 4.031 4.527 -0.079 0.000 0.300 82 F C 1.096 176.766 175.800 -0.217 0.000 1.086 82 F CA 3.002 60.941 58.000 -0.101 0.000 1.375 82 F CB 0.150 39.144 39.000 -0.009 0.000 1.045 82 F HN -0.173 8.194 8.300 0.330 0.131 0.516 83 N N -0.989 117.526 118.700 -0.308 0.000 2.142 83 N HA -0.254 4.285 4.740 -0.336 0.000 0.186 83 N C 1.587 176.799 175.510 -0.497 0.000 1.023 83 N CA 3.150 55.978 53.050 -0.369 0.000 0.852 83 N CB 0.472 38.820 38.487 -0.232 0.000 0.998 83 N HN -0.541 7.578 8.380 -0.188 0.148 0.424 84 L N -5.977 114.853 121.223 -0.655 0.000 2.418 84 L HA 0.183 4.259 4.340 -0.440 0.000 0.218 84 L C 1.614 178.130 176.870 -0.590 0.000 1.125 84 L CA 1.657 56.141 54.840 -0.595 0.000 0.835 84 L CB -0.456 41.201 42.059 -0.670 0.000 0.953 84 L HN -0.749 6.993 8.230 -0.814 0.000 0.454 85 A N -0.918 121.486 122.820 -0.693 0.000 2.067 85 A HA -0.218 3.797 4.320 -0.509 0.000 0.217 85 A C 0.420 177.732 177.584 -0.452 0.000 1.156 85 A CA 1.932 53.636 52.037 -0.556 0.000 0.683 85 A CB -0.558 18.169 19.000 -0.454 0.000 0.808 85 A HN -0.220 7.337 8.150 -0.748 0.144 0.455 86 K N -2.474 117.592 120.400 -0.558 0.000 2.077 86 K HA -0.319 3.696 4.320 -0.507 0.000 0.213 86 K C 0.500 176.931 176.600 -0.281 0.000 1.051 86 K CA 1.757 57.770 56.287 -0.458 0.000 0.929 86 K CB -0.108 32.138 32.500 -0.423 0.000 0.715 86 K HN -0.684 7.145 8.250 -0.647 0.032 0.451 87 L N -1.014 120.055 121.223 -0.258 0.000 2.640 87 L HA -0.244 4.001 4.340 -0.158 0.000 0.280 87 L C 0.643 177.424 176.870 -0.148 0.000 1.229 87 L CA 0.987 55.717 54.840 -0.183 0.000 0.919 87 L CB -0.510 41.442 42.059 -0.179 0.000 1.168 87 L HN -0.478 7.569 8.230 -0.300 0.003 0.496 88 E N 6.425 126.559 120.200 -0.110 0.000 3.994 88 E HA -0.143 4.158 4.350 -0.082 0.000 0.569 88 E C 0.412 176.971 176.600 -0.068 0.000 0.320 88 E CA 0.678 57.029 56.400 -0.081 0.000 3.540 88 E CB 0.765 30.428 29.700 -0.063 0.000 2.366 88 E HN 0.257 8.554 8.360 -0.105 0.000 0.353 89 E N -1.371 118.799 120.200 -0.050 0.000 2.170 89 E HA -0.093 4.233 4.350 -0.040 0.000 0.191 89 E C 0.079 176.653 176.600 -0.043 0.000 0.981 89 E CA 1.047 57.422 56.400 -0.041 0.000 0.830 89 E CB -0.010 29.673 29.700 -0.029 0.000 0.775 89 E HN 0.191 8.524 8.360 -0.046 0.000 0.470 90 N N -2.242 116.430 118.700 -0.047 0.000 2.381 90 N HA -0.091 4.627 4.740 -0.038 0.000 0.254 90 N C -1.221 174.255 175.510 -0.057 0.000 1.264 90 N CA -0.233 52.790 53.050 -0.045 0.000 0.942 90 N CB 0.967 39.429 38.487 -0.042 0.000 1.190 90 N HN -0.458 7.893 8.380 -0.048 0.000 0.495 91 S N -2.170 113.499 115.700 -0.052 0.000 4.438 91 S HA 0.015 4.441 4.470 -0.074 0.000 0.233 91 S C -0.655 173.914 174.600 -0.051 0.000 1.080 91 S CA 0.254 58.418 58.200 -0.061 0.000 1.101 91 S CB 1.074 64.237 63.200 -0.061 0.000 1.989 91 S HN 0.230 8.986 8.310 -0.043 -0.472 0.546 92 R N 3.633 124.107 120.500 -0.044 0.000 4.559 92 R HA -0.016 4.301 4.340 -0.039 0.000 0.177 92 R C -0.317 175.970 176.300 -0.021 0.000 1.875 92 R CA 0.238 56.318 56.100 -0.033 0.000 1.509 92 R CB -1.481 28.802 30.300 -0.027 0.000 1.395 92 R HN 0.328 8.571 8.270 -0.045 0.000 0.830 93 D N -0.925 119.462 120.400 -0.023 0.000 2.371 93 D HA -0.012 4.621 4.640 -0.012 0.000 0.221 93 D C 0.041 176.339 176.300 -0.002 0.000 0.986 93 D CA 0.960 54.952 54.000 -0.014 0.000 0.899 93 D CB 0.113 40.902 40.800 -0.018 0.000 0.902 93 D HN 0.023 8.306 8.370 -0.031 0.068 0.530 94 T N 0.803 115.357 114.554 -0.001 0.000 2.916 94 T HA -0.101 4.262 4.350 0.021 0.000 0.303 94 T C -0.776 173.949 174.700 0.041 0.000 1.025 94 T CA 0.637 62.747 62.100 0.018 0.000 1.142 94 T CB 0.483 69.355 68.868 0.005 0.000 0.947 94 T HN -0.327 7.840 8.240 -0.012 0.066 0.544 95 L N 6.448 127.711 121.223 0.067 0.000 2.427 95 L HA 0.386 4.765 4.340 0.065 0.000 0.264 95 L C -1.095 175.854 176.870 0.131 0.000 0.989 95 L CA -0.064 54.819 54.840 0.072 0.000 0.865 95 L CB -0.997 41.082 42.059 0.032 0.000 1.209 95 L HN 0.049 8.322 8.230 0.072 0.000 0.430 96 Y N 4.557 124.852 120.300 -0.008 0.000 2.772 96 Y HA 0.363 4.909 4.550 -0.006 0.000 0.324 96 Y C -1.022 174.876 175.900 -0.004 0.000 1.169 96 Y CA -0.761 57.335 58.100 -0.006 0.000 1.198 96 Y CB 1.692 40.148 38.460 -0.006 0.000 1.402 96 Y HN 0.074 8.467 8.280 0.189 0.000 0.577 97 Q N 0.472 119.988 119.800 -0.474 0.000 2.353 97 Q HA 0.096 4.400 4.340 -0.059 0.000 0.275 97 Q C -1.650 174.273 176.000 -0.129 0.000 1.029 97 Q CA -0.693 54.968 55.803 -0.236 0.000 0.848 97 Q CB 2.514 31.084 28.738 -0.280 0.000 1.390 97 Q HN 0.196 7.483 8.270 -1.638 0.000 0.401 98 N N 5.203 123.913 118.700 0.015 0.000 2.715 98 N HA -0.128 4.699 4.740 0.146 0.000 0.254 98 N C -1.643 173.876 175.510 0.014 0.000 1.306 98 N CA 0.619 53.707 53.050 0.064 0.000 0.956 98 N CB -0.413 38.107 38.487 0.055 0.000 1.296 98 N HN 0.259 8.647 8.380 0.012 0.000 0.512 99 S N -3.128 112.543 115.700 -0.049 0.000 2.631 99 S HA 0.066 4.530 4.470 -0.011 0.000 0.159 99 S C -0.255 174.281 174.600 -0.107 0.000 0.896 99 S CA -0.267 57.902 58.200 -0.051 0.000 1.022 99 S CB 0.360 63.532 63.200 -0.046 0.000 1.722 99 S HN -0.057 8.026 8.310 -0.131 0.149 0.520 100 G N 0.000 108.730 108.800 -0.117 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.904 3.960 -0.093 0.000 0.244 100 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 100 G HN 0.000 8.268 8.290 -0.037 0.000 0.925